5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C172H198Cl4F3N23O22 — CID 158219867

IUPAC5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)NC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(OCCN2CCCCC2)cc1)C=C3C(=O)OC(C)C.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(Cl)c(C)nc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)NC(C)C)c3[nH]c4cc(Cl)cnc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F
InChIInChI=1S/C32H40N4O5.C31H38ClN5O3.C31H37ClN4O4.C27H30FN3O5.C26H27ClFN3O3.C25H26ClFN4O2/c1-21(2)41-31(38)24-19-36(20-32(3,4)27-28(24)33-25-13-14-26(39-5)34-29(25)27)30(37)22-9-11-23(12-10-22)40-18-17-35-15-7-6-8-16-35;1-20(2)34-29(38)24-18-37(19-31(3,4)26-27(24)35-25-16-22(32)17-33-28(25)26)30(39)21-8-10-23(11-9-21)40-15-14-36-12-6-5-7-13-36;1-20(2)40-30(38)24-18-36(19-31(3,4)26-27(24)34-25-16-22(32)17-33-28(25)26)29(37)21-8-10-23(11-9-21)39-15-14-35-12-6-5-7-13-35;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)34-25(33)17-11-31(24(32)16-7-8-19(28)14(3)9-16)12-26(5,6)21-22(17)30-20-10-18(27)15(4)29-23(20)21;1-13(2)29-23(32)17-11-31(24(33)15-7-6-14(3)18(27)8-15)12-25(4,5)20-21(17)30-19-9-16(26)10-28-22(19)20/h9-14,19,21,33H,6-8,15-18,20H2,1-5H3;8-11,16-18,20,35H,5-7,12-15,19H2,1-4H3,(H,34,38);8-11,16-18,20,34H,5-7,12-15,19H2,1-4H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;7-11,13,30H,12H2,1-6H3;6-11,13,30H,12H2,1-5H3,(H,29,32)
InChIKeyGDCQXUJBTLTCOH-UHFFFAOYSA-N
MW3138.42 g/mol
LogP31.12
Rot. Bonds34

About 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 158219867) has the molecular formula C172H198Cl4F3N23O22 and a molecular weight of 3138.42 g/mol. Its IUPAC name is 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

Compound Name5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
PubChem CID158219867
Molecular FormulaC172H198Cl4F3N23O22
Molecular Weight3138.42 g/mol
Exact Mass3134.38
IUPAC Name5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
SMILESCC(C)NC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(OCCN2CCCCC2)cc1)C=C3C(=O)OC(C)C.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(Cl)c(C)nc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)NC(C)C)c3[nH]c4cc(Cl)cnc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F
InChIInChI=1S/C32H40N4O5.C31H38ClN5O3.C31H37ClN4O4.C27H30FN3O5.C26H27ClFN3O3.C25H26ClFN4O2/c1-21(2)41-31(38)24-19-36(20-32(3,4)27-28(24)33-25-13-14-26(39-5)34-29(25)27)30(37)22-9-11-23(12-10-22)40-18-17-35-15-7-6-8-16-35;1-20(2)34-29(38)24-18-37(19-31(3,4)26-27(24)35-25-16-22(32)17-33-28(25)26)30(39)21-8-10-23(11-9-21)40-15-14-36-12-6-5-7-13-36;1-20(2)40-30(38)24-18-36(19-31(3,4)26-27(24)34-25-16-22(32)17-33-28(25)26)29(37)21-8-10-23(11-9-21)39-15-14-35-12-6-5-7-13-35;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)34-25(33)17-11-31(24(32)16-7-8-19(28)14(3)9-16)12-26(5,6)21-22(17)30-20-10-18(27)15(4)29-23(20)21;1-13(2)29-23(32)17-11-31(24(33)15-7-6-14(3)18(27)8-15)12-25(4,5)20-21(17)30-19-9-16(26)10-28-22(19)20/h9-14,19,21,33H,6-8,15-18,20H2,1-5H3;8-11,16-18,20,35H,5-7,12-15,19H2,1-4H3,(H,34,38);8-11,16-18,20,34H,5-7,12-15,19H2,1-4H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;7-11,13,30H,12H2,1-6H3;6-11,13,30H,12H2,1-5H3,(H,29,32)
InChIKeyGDCQXUJBTLTCOH-UHFFFAOYSA-N
XLogP31.12
TPSA533.44 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003138.42
LogP ≤ 531.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The IUPAC name of 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 158219867) is 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
What is the SMILES notation for 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The canonical SMILES for 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC(C)NC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC(C)(C)c2c1[nH]c1cc(Cl)cnc21.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(OCCN2CCCCC2)cc1)C=C3C(=O)OC(C)C.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4cc(Cl)c(C)nc4c3C(C)(C)C2)ccc1F.Cc1ccc(C(=O)N2C=C(C(=O)NC(C)C)c3[nH]c4cc(Cl)cnc4c3C(C)(C)C2)cc1F.Cc1ccc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ccc(OCCO)nc4c3C(C)(C)C2)cc1F.
What is the InChIKey of 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
The InChIKey is GDCQXUJBTLTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5.C31H38ClN5O3.C31H37ClN4O4.C27H30FN3O5.C26H27ClFN3O3.C25H26ClFN4O2/c1-21(2)41-31(38)24-19-36(20-32(3,4)27-28(24)33-25-13-14-26(39-5)34-29(25)27)30(37)22-9-11-23(12-10-22)40-18-17-35-15-7-6-8-16-35;1-20(2)34-29(38)24-18-37(19-31(3,4)26-27(24)35-25-16-22(32)17-33-28(25)26)30(39)21-8-10-23(11-9-21)40-15-14-36-12-6-5-7-13-36;1-20(2)40-30(38)24-18-36(19-31(3,4)26-27(24)34-25-16-22(32)17-33-28(25)26)29(37)21-8-10-23(11-9-21)39-15-14-35-12-6-5-7-13-35;1-15(2)36-26(34)18-13-31(25(33)17-7-6-16(3)19(28)12-17)14-27(4,5)22-23(18)29-20-8-9-21(30-24(20)22)35-11-10-32;1-13(2)34-25(33)17-11-31(24(32)16-7-8-19(28)14(3)9-16)12-26(5,6)21-22(17)30-20-10-18(27)15(4)29-23(20)21;1-13(2)29-23(32)17-11-31(24(33)15-7-6-14(3)18(27)8-15)12-25(4,5)20-21(17)30-19-9-16(26)10-28-22(19)20/h9-14,19,21,33H,6-8,15-18,20H2,1-5H3;8-11,16-18,20,35H,5-7,12-15,19H2,1-4H3,(H,34,38);8-11,16-18,20,34H,5-7,12-15,19H2,1-4H3;6-9,12-13,15,29,32H,10-11,14H2,1-5H3;7-11,13,30H,12H2,1-6H3;6-11,13,30H,12H2,1-5H3,(H,29,32).
What are the key properties of 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?
5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 3138.42 g/mol, XLogP of 31.12, 34 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;5-chloro-12-(3-fluoro-4-methylbenzoyl)-14,14-dimethyl-N-propan-2-yl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxamide;propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 5-chloro-12-(4-fluoro-3-methylbenzoyl)-4,14,14-trimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaene-10-carboxylate;propan-2-yl 12-(3-fluoro-4-methylbenzoyl)-4-(2-hydroxyethoxy)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-[4-(2-piperidin-1-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 158219867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).